2-cyano-1-[8-[cyclopentylsulfonyl(3-morpholin-4-ylpropyl)amino]octyl]-1-pyridin-4-ylguanidine

C27H45N7O3S — CID 89051828

About 2-cyano-1-[8-[cyclopentylsulfonyl(3-morpholin-4-ylpropyl)amino]octyl]-1-pyridin-4-ylguanidine

2-cyano-1-[8-[cyclopentylsulfonyl(3-morpholin-4-ylpropyl)amino]octyl]-1-pyridin-4-ylguanidine (PubChem CID 89051828) has the molecular formula C27H45N7O3S and a molecular weight of 547.77 g/mol. Its IUPAC name is 2-cyano-1-[8-[cyclopentylsulfonyl(3-morpholin-4-ylpropyl)amino]octyl]-1-pyridin-4-ylguanidine.

Molecular Properties

• Compound Name: 2-cyano-1-[8-[cyclopentylsulfonyl(3-morpholin-4-ylpropyl)amino]octyl]-1-pyridin-4-ylguanidine
• PubChem CID: 89051828
• Molecular Formula: C27H45N7O3S
• Molecular Weight: 547.77 g/mol
• Exact Mass: 547.33
• IUPAC Name: 2-cyano-1-[8-[cyclopentylsulfonyl(3-morpholin-4-ylpropyl)amino]octyl]-1-pyridin-4-ylguanidine
• SMILES: N#C/N=C(\N)N(CCCCCCCCN(CCCN1CCOCC1)S(=O)(=O)C1CCCC1)c1ccncc1
• InChI: InChI=1S/C27H45N7O3S/c28-24-31-27(29)34(25-12-14-30-15-13-25)19-8-4-2-1-3-7-17-33(38(35,36)26-10-5-6-11-26)18-9-16-32-20-22-37-23-21-32/h12-15,26H,1-11,16-23H2,(H2,29,31)
• InChIKey: XHZWVIOFLCOCIO-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 128.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.77
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyano-1-[8-[cyclopentylsulfonyl(3-morpholin-4-ylpropyl)amino]octyl]-1-pyridin-4-ylguanidine?

The IUPAC name of 2-cyano-1-[8-[cyclopentylsulfonyl(3-morpholin-4-ylpropyl)amino]octyl]-1-pyridin-4-ylguanidine (CID 89051828) is 2-cyano-1-[8-[cyclopentylsulfonyl(3-morpholin-4-ylpropyl)amino]octyl]-1-pyridin-4-ylguanidine.

What is the SMILES notation for 2-cyano-1-[8-[cyclopentylsulfonyl(3-morpholin-4-ylpropyl)amino]octyl]-1-pyridin-4-ylguanidine?

The canonical SMILES for 2-cyano-1-[8-[cyclopentylsulfonyl(3-morpholin-4-ylpropyl)amino]octyl]-1-pyridin-4-ylguanidine is N#C/N=C(\N)N(CCCCCCCCN(CCCN1CCOCC1)S(=O)(=O)C1CCCC1)c1ccncc1.

What is the InChIKey of 2-cyano-1-[8-[cyclopentylsulfonyl(3-morpholin-4-ylpropyl)amino]octyl]-1-pyridin-4-ylguanidine?

The InChIKey is XHZWVIOFLCOCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N7O3S/c28-24-31-27(29)34(25-12-14-30-15-13-25)19-8-4-2-1-3-7-17-33(38(35,36)26-10-5-6-11-26)18-9-16-32-20-22-37-23-21-32/h12-15,26H,1-11,16-23H2,(H2,29,31).

What are the key properties of 2-cyano-1-[8-[cyclopentylsulfonyl(3-morpholin-4-ylpropyl)amino]octyl]-1-pyridin-4-ylguanidine?

2-cyano-1-[8-[cyclopentylsulfonyl(3-morpholin-4-ylpropyl)amino]octyl]-1-pyridin-4-ylguanidine has a molecular weight of 547.77 g/mol, XLogP of 3.32, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-1-[8-[cyclopentylsulfonyl(3-morpholin-4-ylpropyl)amino]octyl]-1-pyridin-4-ylguanidine is sourced from PubChem (CID 89051828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).